[molpro-user] deleting/freezing virtuals in CISD or CCSD?
tania at tiger.chem.uw.edu.pl
Fri Apr 8 02:03:11 BST 2011
On Thu, 7 Apr 2011, Gerald Knizia wrote:
> On Thursday 07 April 2011 14:09, Gershom (Jan M.L.) Martin wrote:
>> This is perhaps an oddball question, but is there a simple/straightforward
>> way in Molpro to do a CISD or CCSD calculation in a subset of the virtual
>> orbitals (e.g., with one or more virtuals at the top deleted)?
> I'm sorry, but I don't think this is possible with the current code.
> Gerald Knizia
But it would be easy to program through a couple of simple changes in ccdtij, if
the highest in energy orbitals should be dropped.
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Dr. Tatiana Korona http://tiger.chem.uw.edu.pl/staff/tania/index.html
Quantum Chemistry Laboratory
University of Warsaw
Pasteura 1, PL-02-093 Warsaw, POLAND
`The man who makes no mistakes does not usually make anything.'
Edward John Phelps (1822-1900)
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